Navigation

HEAS Data Platform · Materials Science Database

Pm2SiCl2

Alexandria ALEX

Alex-ID: agm040288504 · Space group: C2/m (#12)

Basic Information

Formula
Pm2SiCl2
Alex-ID
agm040288504
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.19
ų
Cell a
4.1824
Å
Cell b
4.1824
Å
Cell c
21.7368
Å
α angle
82.18
°
β angle
97.82
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SiCl2
Pm
2.00 · 40.0%
Si
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.8051
eV/atom
Corrected total energy
-26.4574
eV
Raw total energy
-26.4574
eV

Electronic Structure

Indirect band gap
0.0593
eV
Direct band gap
0.3435
eV
DOS at Fermi level
0.9457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_559_spg166

Decomposition

Pm3SiCl3 PmSi PmCl3

Computed at

2025-01-03 12:29:44

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040288504).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm040288504
data_agm040288504
_cell_length_a     4.18235
_cell_length_b     4.18235
_cell_length_c     21.73682
_cell_angle_alpha  82.18272
_cell_angle_beta   97.81728
_cell_angle_gamma  120.00079
_cell_volume       325.19255
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.62976 0.37024 0.92168 1.00000
  Pm2 Pm 0.37024 0.62976 0.07832 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26164 0.73836 0.84768 1.00000
  Cl2 Cl 0.73836 0.26164 0.15232 1.00000
Get direct link